Molecule name stringlengths 12 12 | SMILES stringlengths 30 101 | LogD float64 -0.7 4.5 |
|---|---|---|
ASAP-0022474 | NCC1=CC=CC(NC(=O)C2=CC=CN3C=C(CN4CCCC4)N=C23)=C1 | 0.2 |
ASAP-0021312 | CN(C)C(=O)C1=NOC(CCCOC2=CC=C3C(OCC4CC4)=NOC3=C2)=C1 | 3.7 |
ASAP-0021658 | CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12 | 3.5 |
ASAP-0021134 | CCOC1=NOC2=C(C)C(OCCCC3=CC(C(=O)N(C)C)=NO3)=CC=C12 | 4 |
ASAP-0021262 | CCOC1=NOC2=CC(OCCCC3=CC(C(=O)N(C)C)=NO3)=C(C)C=C12 | 4 |
ASAP-0021070 | C#CCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1 | 3.5 |
ASAP-0020849 | NCC1=CC=CC(NC(=O)C2=CC(Cl)=CC(CN)=C2)=C1 | -0.6 |
ASAP-0020936 | CN(C)C(=O)C1=NOC(CCCOC2=CC=CC(F)=C2)=C1 | 2.7 |
ASAP-0020930 | O=C1NC(=O)[C@H](CC2=NC3=C(COCC3)S2)C2=CC=CC=C12 | 0.6 |
ASAP-0020875 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1COCCC1=CC(C(=O)N(C)C)=NO1 | 3.5 |
ASAP-0020904 | C#CCCCCC1=CC=C(OCCCC2=CC(C(=O)N(C)C)=NO2)C=C1 | 4.4 |
ASAP-0020843 | CN(C)C(=O)C1=NOC(CCCOC2=CC=C(F)C=C2)=C1 | 2.6 |
ASAP-0020827 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NC(C2=CC=NC=C2)=NO1 | 4.5 |
ASAP-0020873 | CN(C)C(=O)C1=NOC(CCCOC2=CC=C(C3=NOC(C4CC4)=N3)C=C2)=C1 | 3.6 |
ASAP-0020818 | CN(C)C(=O)C1=NOC(CCCOC2=CC=C(CCC3CCNCC3)C=C2)=C1 | 0.5 |
ASAP-0020915 | O=C(NC1=CC(Cl)=CC(C(=O)NC2=CC=C3CNCC3=C2)=C1)OCC1=CC=CC=C1 | 2.8 |
ASAP-0017673 | O=C(O)C1=CC(Cl)=CC=C1S(=O)(=O)NC1CCN(C2=NC(C3CC3)=CC(C(F)(F)F)=N2)CC1 | 2.8 |
ASAP-0017614 | CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)N1 | 4.1 |
ASAP-0017652 | CN(C)C(=O)C1=NOC(CCCN2C=CC3=NC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1 | 2.7 |
ASAP-0017692 | NCCC1=CC=C(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)C=C1 | 2.9 |
ASAP-0017520 | CC1=CC(OCC2=CC=CC=C2)=CC=C1NS(=O)(=O)C1=CC=C(Cl)C=C1C(=O)O | 2.7 |
ASAP-0017501 | CCOC1=CC=CC(C2=CC=C(S(=O)(=O)NC3=CC=C(Cl)C=C3C(=O)O)C=C2)=C1 | 2.8 |
ASAP-0017573 | O=C(O)C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(C2=CC=CC=C2Cl)C=C1 | 3.6 |
ASAP-0017585 | O=C(O)C1=CC(Cl)=C(F)C=C1S(=O)(=O)NC1=CC=C(OC2=CC=CC=C2Cl)C=C1 | 3.3 |
ASAP-0017436 | CCOC1=NOC2=CC(OCCC3CCN(C4=CC=C(C)N=N4)CC3)=CC=C12 | 3 |
ASAP-0017440 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=NN=CO1 | 4 |
ASAP-0017437 | CN(C)C(=O)C1=NOC(CCCOC2=CC=C3CCCCC3=C2F)=C1 | 4.2 |
ASAP-0017441 | CCOC(=O)C1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1 | 4.1 |
ASAP-0017292 | CC1=NN=C(CCCOC2=CC=C(C3=NOC(C(F)(F)F)=N3)C=C2C)O1 | 4.4 |
ASAP-0017303 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@](C)(O)C2)=NO1 | 4.4 |
ASAP-0017302 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@@H](O)C2)=NO1 | 4.4 |
ASAP-0017297 | CN(C)C(=O)C1=NOC(CCCN2N=CC3=CC(C4=NOC(C(F)(F)F)=N4)=CC=C32)=C1 | 3.6 |
ASAP-0017285 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CNN=C1 | 4 |
ASAP-0017296 | CC1=NC(C2=CC=C(OCCCCCN3CCN(C4=CC=NC(N)=C4)C3=O)C=C2)=NO1 | 2.5 |
ASAP-0017289 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CN(C)N=C1 | 4.2 |
ASAP-0017298 | CCON=CC1=CC=C(OCCC2CCN(C3=CC=C(C)N=N3)CC2)C=C1 | 4.4 |
ASAP-0017309 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1CCOCC1=CC(C(=O)N(C)C)=NO1 | 4 |
ASAP-0017305 | CC1=CC(C2=NOC(C(F)(F)F)=N2)=CC=C1OCCCC1=CC(C(=O)N2CC[C@H](O)C2)=NO1 | 4.4 |
ASAP-0017037 | O=C1NC(=O)[C@@H](CC2=CC=C3OCOC3=C2)C2=CC=CC=C12 | 2.4 |
ASAP-0016784 | NCC1=CC=CC(NC(=O)C2=CC(OCC3=CC=CC=C3)=CC=C2CNC(=O)OCC2=CC=CC=C2)=C1 | 2.8 |
ASAP-0016778 | NCC1=CC=CC(NC(=O)CN(C(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1 | 2.9 |
ASAP-0016806 | NCC1=CC=CC(NC(=O)C2=CC(Cl)=CC(NC(=O)OCC3=CC=CC=C3)=C2)=C1 | 2.7 |
ASAP-0016485 | O=C(CC1=CNN=C1)NC1=CNC(=O)C2=CC=CC=C12 | 0.1 |
ASAP-0016445 | CC1=CC(NC(=O)NC2=CNC(=O)C3=CC=C(F)C=C23)=NO1 | 1.9 |
ASAP-0016386 | NCC1=CC=CC(CNC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1 | 2.7 |
ASAP-0016242 | NCC1=CC=CC(NC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C(C2CCC2)C2CCC2)=C1 | 2.5 |
ASAP-0016164 | COC1=CC=C(CNC(=O)NC2=CNC(=O)C3=CC=NC=C23)C=N1 | 0.7 |
ASAP-0016130 | O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC(Cl)=CC=C12 | 1.7 |
ASAP-0016121 | NCC1=CC=CC(NC(=O)[C@H](NC(=O)OCC2=CC=CC=C2)C2CCCCC2)=C1 | 2 |
ASAP-0016304 | CC1=NOC(CCCOC2=C(C)C=C(C3=NOC(C(F)(F)F)=N3)C=C2C)=C1 | 4.2 |
ASAP-0015907 | O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC=CN=C12 | 0.9 |
ASAP-0015912 | COC1=CC=CC=C1NC(=O)NC1=CNC(=O)C2=CC=CC=C12 | 2.2 |
ASAP-0015920 | O=C(NCC1=CC=CC=N1)NC1=CNC(=O)C2=CC=C(F)C=C12 | 1 |
ASAP-0014722 | C[C@H](C(=O)O)[C@@H](NC(=O)C1=NC=NC2=C1C=CN2)C1=CC=C(Br)C=C1 | 0.6 |
ASAP-0015682 | O=C(O)C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1 | 3 |
ASAP-0015381 | COC1=CC=C([C@H](CC2=NN=NN2)NC(=O)C2=NC=NC3=C2C=CN3)C=C1 | -0.5 |
ASAP-0015355 | COC1=CC(CC2=C(C)ON=C2C2=CC=C(F)C=C2)=NC(N2CCNCC2)=N1 | 2.1 |
ASAP-0015367 | NCC1=CC=CC(NC(=O)[C@@H](NC(=O)OCC2=CC=CC=C2)C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1 | 3.2 |
ASAP-0015169 | NC1=NN=C2C=CC(C3=CC=C4NC(=O)CNC4=C3)=CN12 | 0.8 |
ASAP-0014994 | CNC(=O)C1=CC(Cl)=CC=C1NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1 | 2.4 |
ASAP-0014913 | CN1C=C(NC(=O)NCC2=CC=CC=N2)C2=CN=CC=C2C1=O | 0.3 |
ASAP-0012944 | O=C(/C=C/C1=CC=CC=C1)C(=O)N1CCN(CCC2=CC=CC=C2)CC1 | 3.3 |
ASAP-0014807 | CC1=NC=CN1C[C@H](C)CNC(=O)C1=CC=C2COB(O)C2=C1 | 0.2 |
ASAP-0014822 | C[C@H]1CN(C[C@H](O)CNC(=O)C2=CC=C3COB(O)C3=C2)CCO1 | 0 |
ASAP-0014818 | CN1CCN(C)[C@H](CNC(=O)C2=CC=C3COB(O)C3=C2)C1 | -0.5 |
ASAP-0014817 | O=C(C1=CC=C2COB(O)C2=C1)N1CCN[C@H](C2=CC=CC=C2)C1 | 0.8 |
ASAP-0014813 | O=C(C[C@H]1CCN2C=NC=C2C1)NC1=CC=CC(B(O)O)=C1 | 1.1 |
ASAP-0014761 | CC1=CC(NC(=O)NC2=CNC(=O)C3=CC=CC=C23)=NO1 | 1.6 |
ASAP-0014724 | CN1CC[C@H](NC(=O)C2=CC=CC(B(O)O)=C2)[C@H]1C1=CC=C(Cl)C=C1 | 2.8 |
ASAP-0014734 | CN(C(=O)C1=CC=C2COB(O)C2=C1)[C@H]1CCN(C2CC2)C1 | 0.7 |
ASAP-0014739 | O=C(NC1=CC=CC(B(O)O)=C1)[C@H]1CCN2CCC[C@H]2C1 | 0.3 |
ASAP-0014731 | O=C(NC1=CC=CC(B(O)O)=C1)[C@H]1CCN(CC2=CC=CC=C2)C1 | 1.9 |
ASAP-0014613 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC=NN=C1)C(=O)C1=CC=C(F)C=C12 | 1.2 |
ASAP-0014544 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CC=C(Cl)N=N2)C2=CC(Cl)=CC=C2C1=O | 2.1 |
ASAP-0013892 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CN=CS2)C2=CC(Cl)=CC=C2C1=O | 1.8 |
ASAP-0013898 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CCN1CCN(S(C)(=O)=O)CC1)C(=O)C1=CC=C(Cl)C=C12 | 1.8 |
ASAP-0013925 | O=C1C2=CC=C(Cl)C=C2[C@@]2(CN1CCN1CCOCC1)C(=O)N(C1=CN=CC3=CC=CC=C13)C[C@@H]2CNC1=NC=CC=N1 | 1.9 |
ASAP-0013827 | CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)N=CN=C2N1 | 3.6 |
ASAP-0013814 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=C(C)N=CS2)C2=CC(Cl)=CC=C2C1=O | 2.1 |
ASAP-0013824 | CCNC(=O)C1=CC2=C(N[C@H](C3=CC=C4OCCOC4=C3)C(C)C)N=CN=C2N1 | 3.6 |
ASAP-0013833 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2OCCOC2=C1 | 2.9 |
ASAP-0013837 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2OCCOC2=C1 | 3 |
ASAP-0013747 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 2.2 |
ASAP-0013744 | CC(C)[C@H](NC1=NC=NC2=C1C=C(C1=CN(CC(=O)N(C)C)N=C1)N2)C1=CC=C2CCCS(=O)(=O)C2=C1 | 2.2 |
ASAP-0013717 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CS(=O)(=O)NC)C2=CC(Cl)=CC=C2C1=O | 1.3 |
ASAP-0013646 | COC1=CC=C(C(=O)NC2=CC=CC(/C=C3/C(=O)NC(=O)C4=CC=CC=C34)=C2)C=C1 | 3.6 |
ASAP-0013722 | CC1=NOC(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)=C1 | 2.1 |
ASAP-0013721 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NN=NN1C)C(=O)C1=CC=C(F)C=C12 | 1.5 |
ASAP-0013720 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=NC=CN1C)C(=O)C1=CC=C(F)C=C12 | 2 |
ASAP-0013719 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC#N)C(=O)C1=CC=C(F)C=C12 | 1.7 |
ASAP-0013718 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CN2N=CN=N2)C2=CC(Cl)=CC=C2C1=O | 1.1 |
ASAP-0013716 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CNC2=CN=C(C)S2)C2=CC(Cl)=CC=C2C1=O | 1.9 |
ASAP-0013398 | CCN1N=CC=C1CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O | 2.3 |
ASAP-0013413 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CC=NN1C)C(=O)C1=CC=C(F)C=C12 | 2 |
ASAP-0013412 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=CNN=N1)C(=O)C1=CC=C(F)C=C12 | 1.7 |
ASAP-0013405 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CN2C=CC=N2)C2=CC(Cl)=CC=C2C1=O | 1.9 |
ASAP-0013407 | CNCCN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O | 0 |
ASAP-0013414 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC1=COC=N1)C(=O)C1=CC=C(F)C=C12 | 1.9 |
ASAP-0013423 | CC1=CN=C(CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(F)=CC=C3C2=O)C=N1 | 2 |
ASAP-0013303 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CS(=O)(=O)NC)C2=CC(F)=CC=C2C1=O | 0.7 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.